methyl 4-(methoxymethyl)-2-[(7-oxoazepane-2-carbonyl)amino]-1,3-thiazole-5-carboxylate

C14H19N3O5S — CID 154758000

IUPACmethyl 4-(methoxymethyl)-2-[(7-oxoazepane-2-carbonyl)amino]-1,3-thiazole-5-carboxylate
SMILESCOCc1nc(NC(=O)C2CCCCC(=O)N2)sc1C(=O)OC
InChIInChI=1S/C14H19N3O5S/c1-21-7-9-11(13(20)22-2)23-14(16-9)17-12(19)8-5-3-4-6-10(18)15-8/h8H,3-7H2,1-2H3,(H,15,18)(H,16,17,19)
InChIKeyKKBXRBUZUVXFDW-UHFFFAOYSA-N
MW341.39 g/mol
LogP1.07
Rot. Bonds5

About methyl 4-(methoxymethyl)-2-[(7-oxoazepane-2-carbonyl)amino]-1,3-thiazole-5-carboxylate

methyl 4-(methoxymethyl)-2-[(7-oxoazepane-2-carbonyl)amino]-1,3-thiazole-5-carboxylate (PubChem CID 154758000) has the molecular formula C14H19N3O5S and a molecular weight of 341.39 g/mol. Its IUPAC name is methyl 4-(methoxymethyl)-2-[(7-oxoazepane-2-carbonyl)amino]-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-(methoxymethyl)-2-[(7-oxoazepane-2-carbonyl)amino]-1,3-thiazole-5-carboxylate
PubChem CID154758000
Molecular FormulaC14H19N3O5S
Molecular Weight341.39 g/mol
Exact Mass341.10
IUPAC Namemethyl 4-(methoxymethyl)-2-[(7-oxoazepane-2-carbonyl)amino]-1,3-thiazole-5-carboxylate
SMILESCOCc1nc(NC(=O)C2CCCCC(=O)N2)sc1C(=O)OC
InChIInChI=1S/C14H19N3O5S/c1-21-7-9-11(13(20)22-2)23-14(16-9)17-12(19)8-5-3-4-6-10(18)15-8/h8H,3-7H2,1-2H3,(H,15,18)(H,16,17,19)
InChIKeyKKBXRBUZUVXFDW-UHFFFAOYSA-N
XLogP1.07
TPSA106.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.39
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(methoxymethyl)-2-[(7-oxoazepane-2-carbonyl)amino]-1,3-thiazole-5-carboxylate?
The IUPAC name of methyl 4-(methoxymethyl)-2-[(7-oxoazepane-2-carbonyl)amino]-1,3-thiazole-5-carboxylate (CID 154758000) is methyl 4-(methoxymethyl)-2-[(7-oxoazepane-2-carbonyl)amino]-1,3-thiazole-5-carboxylate.
What is the SMILES notation for methyl 4-(methoxymethyl)-2-[(7-oxoazepane-2-carbonyl)amino]-1,3-thiazole-5-carboxylate?
The canonical SMILES for methyl 4-(methoxymethyl)-2-[(7-oxoazepane-2-carbonyl)amino]-1,3-thiazole-5-carboxylate is COCc1nc(NC(=O)C2CCCCC(=O)N2)sc1C(=O)OC.
What is the InChIKey of methyl 4-(methoxymethyl)-2-[(7-oxoazepane-2-carbonyl)amino]-1,3-thiazole-5-carboxylate?
The InChIKey is KKBXRBUZUVXFDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O5S/c1-21-7-9-11(13(20)22-2)23-14(16-9)17-12(19)8-5-3-4-6-10(18)15-8/h8H,3-7H2,1-2H3,(H,15,18)(H,16,17,19).
What are the key properties of methyl 4-(methoxymethyl)-2-[(7-oxoazepane-2-carbonyl)amino]-1,3-thiazole-5-carboxylate?
methyl 4-(methoxymethyl)-2-[(7-oxoazepane-2-carbonyl)amino]-1,3-thiazole-5-carboxylate has a molecular weight of 341.39 g/mol, XLogP of 1.07, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(methoxymethyl)-2-[(7-oxoazepane-2-carbonyl)amino]-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 154758000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).